GENERAL INFO

Title: 000260446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30Cl2N4O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1915.87485150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8115 0.7298 -2.9967 4.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9197 -151.9345 -162.2302 5.1858 -7.0705 3.6798

JOB |

Energies

Energy Value Units
SCF Done: -1915.87482264 Eh
Zero-point correction 0.456783 Eh
Thermal correction to Energy 0.483833 Eh
Thermal correction to Enthalpy 0.484777 Eh
Thermal correction to Gibbs Free Energy 0.398826 Eh
Sum of electronic and zero-point Energies -1915.418039 Eh
Sum of electronic and thermal Energies -1915.390990 Eh
Sum of electronic and thermal Enthalpies -1915.390045 Eh
Sum of electronic and thermal Free Energies -1915.475997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7274 1.4127 -2.8261 4.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9037 -165.4105 -163.6881 11.9134 4.8900 -7.2678

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